Chemical Components in the PDB

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SPT : Summary

Code

SPT

One-letter code

T

Molecule name

5'-THIO-THYMIDINE PHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-S-phosphono-5'-thiothymidine
OpenEye OEToolkits 1.5.0 [(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methylsulfanylphosphonic acid

Formula

C10 H15 N2 O7 P S

Formal charge

0

Molecular weight

338.274 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)SCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
SMILES CACTVS 3.341 CC1=CN([CH]2C[CH](O)[CH](CS[P](O)(O)=O)O2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)C2CC(C(O2)CSP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 CC1=CN([C@H]2C[C@H](O)[C@@H](CS[P](O)(O)=O)O2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CSP(=O)(O)O)O

IUPAC InChI

InChI=1S/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(19-8)4-21-20(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

IUPAC InChI key

NTABNFYUFIHXQE-XLPZGREQSA-N
SPT

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

DT

Defined at

2001-12-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned